GENERAL INFO

Title: 000282296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14N4O5
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1059.47209367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3505 1.0952 -1.4756 2.2805

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9270 -125.2987 -119.1604 -23.4454 17.2604 1.1361

JOB |

Energies

Energy Value Units
SCF Done: -1059.47207976 Eh
Zero-point correction 0.264658 Eh
Thermal correction to Energy 0.283172 Eh
Thermal correction to Enthalpy 0.284116 Eh
Thermal correction to Gibbs Free Energy 0.217194 Eh
Sum of electronic and zero-point Energies -1059.207421 Eh
Sum of electronic and thermal Energies -1059.188908 Eh
Sum of electronic and thermal Enthalpies -1059.187964 Eh
Sum of electronic and thermal Free Energies -1059.254886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4611 1.5962 0.7213 2.2810

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6101 -120.3521 -119.9376 28.8088 2.6091 1.6490

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